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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001405
_chemical_name_systematic          'Potassium molybdenum(III) diphosphate'
_chemical_formula_structural       'K Mo (P2 O7)'
_chemical_formula_sum              'K Mo O7 P2'
_publ_section_title
;
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III):
K Mo P~2~ O~7~ and K~.17~ Mo P~2~ O~7~
;
loop_
_publ_author_name
  'Leclaire, a'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    78
_journal_year                      1989
_journal_page_first                220
_journal_page_last                 226
_cell_length_a                     7.3758(7)
_cell_length_b                     10.348(1)
_cell_length_c                     8.351(2)
_cell_angle_alpha                  90
_cell_angle_beta                   106.88(1)
_cell_angle_gamma                  90
_cell_volume                       609.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo3+   3.000
  K1+    1.000
  P5+    5.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mo1   Mo3+   4 e 0.23374(4) 0.60021(2) 0.76012(3) 1.  0 d
  K1    K1+    4 e 0.1774(1) 0.3234(1) 0.0570(1) 1.  0 d
  P1    P5+    4 e 0.4447(1) 0.63969(8) 0.1942(1) 1.  0 d
  P2    P5+    4 e 0.1329(1) 0.90101(8) 0.8261(1) 1.  0 d
  O1    O2-    4 e 0.3442(3) 0.5701(3) 0.3192(3) 1.  0 d
  O2    O2-    4 e 0.0758(3) 0.7314(2) 0.2471(3) 1.  0 d
  O3    O2-    4 e 0.6420(4) 0.5838(2) 0.2362(4) 1.  0 d
  O4    O2-    4 e 0.1345(4) 0.5946(3) 0.5046(3) 1.  0 d
  O5    O2-    4 e 0.3214(4) 0.6076(3) 0.0217(3) 1.  0 d
  O6    O2-    4 e 0.0087(4) 0.4967(3) 0.2177(3) 1.  0 d
  O7    O2-    4 e 0.4594(3) 0.7824(2) 0.2386(3) 1.  0 d
_refine_ls_R_factor_all            0.081